ametoctradin_CONF818_gas

Title:	ametoctradin_CONF818_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423539
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF818_gas
N	-0.635727	-2.871319	0.826649
N	1.633422	-3.145892	0.255036
N	-1.783123	-0.889002	0.891814
N	-1.694773	-3.609269	1.190873
N	0.126952	-4.915150	0.881641
C	0.435710	2.372847	-1.735053
C	0.224886	0.900554	-1.403498
C	-0.367183	3.343254	-0.876072
C	0.661024	0.509788	0.012818
C	-0.204209	4.788273	-1.335437
C	0.577743	-0.969915	0.261664
C	-0.867799	5.821705	-0.431554
C	1.679135	-1.845039	0.073392
C	-2.385563	5.709810	-0.348728
C	-0.626113	-1.530689	0.648419
C	3.007981	-1.274657	-0.353472
C	0.470531	-3.662336	0.634828
C	-3.009966	6.825458	0.476846
C	4.085779	-2.311772	-0.614976
C	-1.167100	-4.818387	1.204971
H	0.177677	2.533626	-2.786113
H	1.501232	2.612243	-1.649401
H	-0.827752	0.636146	-1.553900
H	0.781305	0.289673	-2.119252
H	-1.424392	3.057775	-0.903733
H	-0.057261	3.267182	0.171649
H	0.063421	1.046237	0.756806
H	1.681346	0.860034	0.179777
H	0.864379	5.015181	-1.402901
H	-0.595429	4.889749	-2.353449
H	-0.608015	6.821503	-0.793177
H	-0.443293	5.750010	0.575968
H	-2.668223	4.744390	0.079863
H	-2.804093	5.725133	-1.360098
H	3.350087	-0.576758	0.418445
H	2.859854	-0.660728	-1.247659
H	-2.785185	7.805023	0.051961
H	-4.094663	6.729817	0.526480
H	-2.632031	6.819652	1.500560
H	3.790711	-3.004837	-1.400616
H	4.295316	-2.903589	0.273373
H	5.007393	-1.818085	-0.923221
H	-2.603577	-1.443317	1.071198
H	-1.906113	0.059502	0.594290
H	-1.767800	-5.676130	1.467472

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	N4	1.341196
N1	C15	1.352460
N1	C17	1.373430
N2	C13	1.314269
N2	C17	1.327882
N3	H43	1.006275
N3	H44	1.001652
N3	C15	1.345242
N4	C20	1.319319
N5	C17	1.322311
N5	C20	1.337339
C6	H22	1.095438
C6	H21	1.094147
C6	C7	1.523818
C6	C8	1.524525
C7	H24	1.093198
C7	C9	1.532601
C7	H23	1.095709
C8	C10	1.525010
C8	H25	1.095424
C8	H26	1.095243
C9	H28	1.091606
C9	H27	1.094726
C9	C11	1.502791
C10	H29	1.094495
C10	C12	1.524906
C10	H30	1.095308
C11	C13	1.419279
C11	C15	1.383227
C12	H31	1.094466
C12	C14	1.524135
C12	H32	1.095649
C13	C16	1.507773
C14	H33	1.093445
C14	H34	1.094656
C14	C18	1.521881
C16	H35	1.095425
C16	H36	1.094724
C16	C19	1.518434
C18	H37	1.091147
C18	H39	1.091265
C18	H38	1.090036
C19	H40	1.088409
C19	H42	1.090007
C19	H41	1.087804
C20	H45	1.079570

Total SCF energy

	Value	Units
Total Energy	-860.51252896	Eh
Nuclear Repulsion	1532.20200698	Eh
Electronic Energy	-2392.71453593	Eh
One Electron Energy	-4205.93912800	Eh
Two Electron Energy	1813.22459206	Eh
Potential Energy	-1717.11350990	Eh
Kinetic Energy	856.60098094	Eh
Virial Ratio	2.00456636
Dispersion correction	-0.018322225	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49819	-0.25177	-0.74996
y	48.96053	-46.56486	2.39567
z	-10.15870	9.79254	-0.36616
μ [Debye]			6.44823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51252896	Eh
Final Single Point Energy	-860.53085118
Nuclear Repulsion	1532.20200698	Eh
Dispersion correction	-0.018322225	Eh

Report data

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